GENERAL INFO

Title: 000198759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 F 1 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1316.59579229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3894 -4.4940 1.9123 8.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5252 -150.2209 -152.9728 1.3609 -9.4770 1.1521

JOB |

Energies

Energy Value Units
SCF Done: -1316.59575557 Eh
Zero-point correction 0.375062 Eh
Thermal correction to Energy 0.401043 Eh
Thermal correction to Enthalpy 0.401988 Eh
Thermal correction to Gibbs Free Energy 0.318430 Eh
Sum of electronic and zero-point Energies -1316.220694 Eh
Sum of electronic and thermal Energies -1316.194712 Eh
Sum of electronic and thermal Enthalpies -1316.193768 Eh
Sum of electronic and thermal Free Energies -1316.277326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3361 4.4627 2.1739 8.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8355 -150.5345 -153.6800 -0.2990 8.7930 -1.1991

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